N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

C28H27N3O5S2 — CID 16547428

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 16547428) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
• PubChem CID: 16547428
• Molecular Formula: C28H27N3O5S2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C28H27N3O5S2/c32-28(29-21-7-5-19(6-8-21)17-27-30-23-3-1-2-4-26(23)37-27)20-11-13-31(14-12-20)38(33,34)22-9-10-24-25(18-22)36-16-15-35-24/h1-10,18,20H,11-17H2,(H,29,32)
• InChIKey: CLHWFQHJPDUAAZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 16547428) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?

The InChIKey is CLHWFQHJPDUAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c32-28(29-21-7-5-19(6-8-21)17-27-30-23-3-1-2-4-26(23)37-27)20-11-13-31(14-12-20)38(33,34)22-9-10-24-25(18-22)36-16-15-35-24/h1-10,18,20H,11-17H2,(H,29,32).

What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 16547428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).